ID: ALA4457325

Max Phase: Preclinical

Molecular Formula: C20H14N4O4

Molecular Weight: 374.36

Molecule Type: Unknown

Representations

Canonical SMILES:  C=CC(=O)Nc1ccc2c(c1)C(=O)C(=O)N2CC(=O)Nc1cccc(C#N)c1

Standard InChI:  InChI=1S/C20H14N4O4/c1-2-17(25)22-14-6-7-16-15(9-14)19(27)20(28)24(16)11-18(26)23-13-5-3-4-12(8-13)10-21/h2-9H,1,11H2,(H,22,25)(H,23,26)

Standard InChI Key:  ZRRIIFIKDKTFDA-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 374.36

Molecular Weight (Monoisotopic): 374.1015

AlogP: 1.85

#Rotatable Bonds: 5

Polar Surface Area: 119.37

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.26

CX Basic pKa:

CX LogP: 1.58

CX LogD: 1.58

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.61

Np Likeness Score: -1.63

References

1. Yu S, Liu Y, Zhang Z, Zhang J, Zhao G..  (2019)  Design, synthesis and biological evaluation of novel 2,3-indolinedione derivatives against mantle cell lymphoma.,  27  (15): [PMID:31229421] [10.1016/j.bmc.2019.06.009]

Source

Source(1):

• Scientific Literature